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IBS-ZINC02401594

 MMsINC code: MMs01852095
Type: Ionized
Formula: C22H26NO6-
SMILES:   O1c2cc(OC(C(=O)NC(CCCC)C(=O)[O-])C)ccc2C2=C(CCCC2)C1=O
InChI:   InChI=1/C22H27NO6/c1-3-4-9-18(21(25)26)23-20(24)13(2)28-14-10-11-16-15-7-5-6-8-17(15)22(27)29-19(16)12-14/h10-13,18H,3-9H2,1-2H3,(H,23,24)(H,25,26)/p-1/t13-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.451 g/mol  logS: -6.41262  SlogP: 2.1254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575363  Sterimol/B1: 2.12292  Sterimol/B2: 3.82875  Sterimol/B3: 5.116
  Sterimol/B4: 7.40716  Sterimol/L: 20.4876 
 
 Surface and Volume Properties
  Accessible surface: 692.797  Positive charged surface: 437.325  Negative charged surface: 255.472  Volume: 381.5
  Hydrophobic surface: 474.196  Hydrophilic surface: 218.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01852094
IBS-ZINC02401594